tseqr and tshift

alexib
2011-06-01
2013-06-11
  • alexib

    alexib - 2011-06-01

    Dear colleagues,

    am I right that the tshift input variable now controls not only shifting to put nearest atom to the origin but also a shift to put the inversion center to the origin? Shouldn't then the description of that input block be corrected? I was a bit puzzled by it.

    Best regards,

    Alexey.

     
  • John Kay Dewhurst

    Hi Alexey,

    The description should be changed. Setting 'tshift=.false.' will freeze the atomic positions to those in the input file. If 'tshift=.true.' then the code may shift the basis to either the inversion center or to the first atom of species with the fewest atoms.

    Cheers,
    Kay.

     

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